2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid

C31H34N2O4 — CID 129455219

About 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid

2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid (PubChem CID 129455219) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
• PubChem CID: 129455219
• Molecular Formula: C31H34N2O4
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.25
• IUPAC Name: 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid
• SMILES: CCOc1ccccc1-c1cc(-c2c(C)cc(C(C)C)cc2OCC(=O)O)nn1CCc1ccccc1
• InChI: InChI=1S/C31H34N2O4/c1-5-36-28-14-10-9-13-25(28)27-19-26(32-33(27)16-15-23-11-7-6-8-12-23)31-22(4)17-24(21(2)3)18-29(31)37-20-30(34)35/h6-14,17-19,21H,5,15-16,20H2,1-4H3,(H,34,35)
• InChIKey: HOYVIOMRORHUCR-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?

The IUPAC name of 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid (CID 129455219) is 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid.

What is the SMILES notation for 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?

The canonical SMILES for 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid is CCOc1ccccc1-c1cc(-c2c(C)cc(C(C)C)cc2OCC(=O)O)nn1CCc1ccccc1.

What is the InChIKey of 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?

The InChIKey is HOYVIOMRORHUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-5-36-28-14-10-9-13-25(28)27-19-26(32-33(27)16-15-23-11-7-6-8-12-23)31-22(4)17-24(21(2)3)18-29(31)37-20-30(34)35/h6-14,17-19,21H,5,15-16,20H2,1-4H3,(H,34,35).

What are the key properties of 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid?

2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid has a molecular weight of 498.62 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-methyl-5-propan-2-ylphenoxy]acetic acid is sourced from PubChem (CID 129455219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).